3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

C12H16ClFN2O3S — CID 103051913

IUPAC3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCC1OCCC1N(C)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-7-10(3-4-19-7)16(2)20(17,18)11-6-8(13)5-9(15)12(11)14/h5-7,10H,3-4,15H2,1-2H3
InChIKeyHEBQGAWXEHLYSO-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.86
Rot. Bonds3

About 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (PubChem CID 103051913) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
PubChem CID103051913
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCC1OCCC1N(C)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-7-10(3-4-19-7)16(2)20(17,18)11-6-8(13)5-9(15)12(11)14/h5-7,10H,3-4,15H2,1-2H3
InChIKeyHEBQGAWXEHLYSO-UHFFFAOYSA-N
XLogP1.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 43256821
CID 43256821
CID 43256882
CID 43256882
CID 43256953
CID 43256953
CID 43257068
CID 43257068
CID 43257110
CID 43257110
CID 43257154
CID 43257154
CID 43257210
CID 43257210
CID 43257243
CID 43257243
CID 43257355
CID 43257355
CID 43257476
CID 43257476
CID 43257747
CID 43257747
CID 43257901
CID 43257901

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (CID 103051913) is 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is CC1OCCC1N(C)S(=O)(=O)c1cc(Cl)cc(N)c1F.
What is the InChIKey of 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The InChIKey is HEBQGAWXEHLYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-7-10(3-4-19-7)16(2)20(17,18)11-6-8(13)5-9(15)12(11)14/h5-7,10H,3-4,15H2,1-2H3.
What are the key properties of 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide has a molecular weight of 322.79 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103051913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).